Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 18-Jun-2024 | /SP_PBEPBE_GD3MBJ M1 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -78.5080834513; Eh | |||
![]() | 18-Jun-2024 | /SP_PBEPBE_GD3MBJ M2 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -117.790002236; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M11 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2523.9563502; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M6 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2513.1592979; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M5 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2513.1770356; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M9 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2246.4350122; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M7 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2167.9202679; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M8 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2167.8921029; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M4 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1035.3402251; Eh | |||
![]() | 18-Jun-2024 | /GeomOpt_PBEPBE M10 | Ekeli, Jonas B. | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1046.1146958; Eh |
Results 1571-1580 of 1589 (Search time: 0.003 seconds).
Discover
Subject
- 999 Density functional calculations
- 885 Water splitting
- 185 Arynes
- 185 C-H activation
- 185 DFT
- 185 Palladium
- 151 Amides
- 128 Iron
- 123 Molybdenum
- 120 Heterogeneous catalysis
- next >
Calculation type